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	hartrees
Energy at 0K	-556.636436
Energy at 298.15K	-556.646938
HF Energy	-556.636436
Nuclear repulsion energy	233.569627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3015	31.71
2	A	3049	3007	44.92
3	A	3047	3005	45.80
4	A	3040	2998	27.80
5	A	3035	2993	9.99
6	A	2992	2950	38.71
7	A	2976	2935	25.60
8	A	2971	2929	27.24
9	A	2963	2922	3.74
10	A	2637	2600	7.21
11	A	1481	1460	10.44
12	A	1477	1457	5.22
13	A	1468	1447	3.18
14	A	1459	1439	0.45
15	A	1449	1428	3.14
16	A	1394	1374	6.15
17	A	1374	1354	5.12
18	A	1342	1323	2.66
19	A	1327	1308	0.67
20	A	1249	1231	21.48
21	A	1214	1197	3.66
22	A	1170	1153	5.36
23	A	1118	1102	2.79
24	A	1061	1046	2.76
25	A	952	939	1.01
26	A	950	936	0.52
27	A	919	906	1.57
28	A	880	868	1.48
29	A	860	848	1.89
30	A	773	762	3.20
31	A	704	694	2.57
32	A	417	411	0.13
33	A	385	380	1.02
34	A	331	326	0.15
35	A	243	239	0.17
36	A	215	212	0.09
37	A	199	196	1.60
38	A	148	146	7.90
39	A	74	72	8.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	1.453	0.165
H2	0.102	2.036	-0.051
H3	1.163	1.478	1.250
H4	1.851	1.950	-0.314
S5	-1.910	0.066	-0.123
H6	-2.699	-0.883	0.418
C7	2.169	-0.776	-0.061
H8	2.102	-1.802	-0.437
H9	3.021	-0.291	-0.548
H10	2.382	-0.822	1.014
C11	-0.302	-0.727	0.328
H12	-0.330	-1.765	-0.011
H13	-0.193	-0.715	1.418
C14	0.875	0.006	-0.325
H15	0.698	0.021	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0937	1.0968	1.0948	3.2380	4.3836	2.5264	3.4888	2.7624	2.7935	2.5451	3.4874	2.7745	1.5327	2.1495
H2	1.0937		1.7691	1.7711	2.8169	4.0727	3.4902	4.3456	3.7665	3.8085	2.8179	3.8262	3.1328	2.1894	2.5017
H3	1.0968	1.7691		1.7720	3.6503	4.6026	2.7947	3.8064	3.1331	2.6141	2.8033	3.7866	2.5845	2.1745	3.0671
H4	1.0948	1.7711	1.7720		4.2113	5.4102	2.7564	3.7631	2.5394	3.1195	3.4951	4.3192	3.7793	2.1752	2.5006
S5	3.2380	2.8169	3.6503	4.2113		1.3477	4.1655	4.4370	4.9623	4.5282	1.8485	2.4213	2.4355	2.7934	2.9074
H6	4.3836	4.0727	4.6026	5.4102	1.3477		4.8930	4.9630	5.8316	5.1165	2.4038	2.5646	2.7030	3.7578	3.9614
C7	2.5264	3.4902	2.7947	2.7564	4.1655	4.8930		1.0952	1.0949	1.0967	2.5021	2.6881	2.7876	1.5347	2.1488
H8	3.4888	4.3456	3.8064	3.7631	4.4370	4.9630	1.0952		1.7721	1.7732	2.7429	2.4694	3.1451	2.1884	2.4984
H9	2.7624	3.7665	3.1331	2.5394	4.9623	5.8316	1.0949	1.7721		1.7696	3.4645	3.7002	3.7919	2.1778	2.4974
H10	2.7935	3.8085	2.6141	3.1195	4.5282	5.1165	1.0967	1.7732	1.7696		2.7721	3.0486	2.6091	2.1792	3.0689
C11	2.5451	2.8179	2.8033	3.4951	1.8485	2.4038	2.5021	2.7429	3.4645	2.7721		1.0929	1.0950	1.5332	2.1388
H12	3.4874	3.8262	3.7866	4.3192	2.4213	2.5646	2.6881	2.4694	3.7002	3.0486	1.0929		1.7782	2.1657	2.4901
H13	2.7745	3.1328	2.5845	3.7793	2.4355	2.7030	2.7876	3.1451	3.7919	2.6091	1.0950	1.7782		2.1678	3.0534
C14	1.5327	2.1894	2.1745	2.1752	2.7934	3.7578	1.5347	2.1884	2.1778	2.1792	1.5332	2.1657	2.1678		1.0984
H15	2.1495	2.5017	3.0671	2.5006	2.9074	3.9614	2.1488	2.4984	2.4974	3.0689	2.1388	2.4901	3.0534	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.853	C1	C14	C11	112.499
C1	C14	H15	108.363	H2	C1	H3	107.700
H2	C1	H4	107.950	H2	C1	C14	112.039
H3	C1	H4	107.854	H3	C1	C14	110.423
H4	C1	C14	110.719	S5	C11	H12	108.126
S5	C11	H13	109.204	S5	C11	C14	111.469
H6	S5	C11	96.811	C7	C14	C11	109.407
C7	C14	H15	108.076	H8	C7	H9	107.934
H8	C7	H10	107.951	H8	C7	C14	111.595
H9	C7	H10	107.664	H9	C7	C14	110.860
H10	C7	C14	110.685	C11	C14	H15	107.485
H12	C11	H13	108.419	H12	C11	C14	109.777
H13	C11	C14	109.780

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: B97D3/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.250
2	H	0.095
3	H	0.072
4	H	0.078
5	S	-0.172
6	H	0.072
7	C	-0.261
8	H	0.080
9	H	0.083
10	H	0.075
11	C	-0.128
12	H	0.094
13	H	0.088
14	C	-0.002
15	H	0.076

	x	y	z	Total
	1.091	-1.019	0.505	1.576
CHELPG
AIM
ESP

	x	y	z
x	12.622	-0.116	0.004
y	-0.116	9.939	-0.272
z	0.004	-0.272	8.582

<r²>	202.570
(<r²>)^1/2	14.233

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)